NMPC 1102-Heptadecane,2-methyl- (15265)
  -OEChem-12162301313D

 56 55  0     0  0  0  0  0  0999 V2000
   -0.7874    0.3661    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.4855   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -0.4421   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    0.3109    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.3708    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -0.4901   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -0.4078   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102    0.2351    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    0.4179    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587   -0.5883   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -0.4204   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4754    0.1127    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902    0.4569    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1999   -0.3251   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6592    1.4520   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6614   -0.8037   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468    0.5380    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7160   -0.2973    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.7418    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.2390   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -1.3715    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -0.8407   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.8443   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -1.3035    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    1.2051   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.6617    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.2012   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    0.8260    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -1.4066    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -0.8125   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -1.2071    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9047   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222    1.1724   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    0.5037    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    0.9391    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    1.1918   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979   -1.5497    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1632   -0.8169   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508   -1.1873    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   -0.9416   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4690    0.2994    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    0.9648    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    1.2410   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054   -1.1373    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -0.7973   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5799    1.3366   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6430    1.8793   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9125    2.1836   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7263   -1.0186   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5677   -1.7564    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6040   -0.3409    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4808    1.3204   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021    1.0390    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7251   -1.0662    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051   -0.7917   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5960    0.3382    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15265

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
21
6
44
71
50
11
53
33
13
36
41
23
68
2
40
29
4
67
30
38
22
12
35
59
45
15
8
46
60
26
47
62
16
39
63
61
34
51
31
48
17
27
54
5
3
70
42
18
28
32
65
25
58
43
56
37
9
20
69
66
24
64
7
10
14
52
57
55
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 18 hydrophobe
3 12 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003BA100000001

> <PUBCHEM_MMFF94_ENERGY>
0.2685

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17917715712928148771
14123256 10 18410856559639789575
14251764 18 15913331273736323175
14251764 46 18334575746177711458
14251920 1 18410856559639796067
15061470 23 18113615685941664188
15510794 2 18411142433064607086
21362267 2 17774422972124698440
21362267 313 18115300056435472432
232437 2 18410855473271851379
23521765 1 18341895194640646147
23581129 1 18409449189051210082
33684 2 18410575088958046210
67123 10 18410856568234998914
8209 1 18410856563934756866

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
42.05
0.92
0.64
20.78
0.13
0
0.93
-0.01
-1.16
-0.05
-0.14
0.01
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.286

> <PUBCHEM_SHAPE_VOLUME>
241.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
